N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide

C12H17N3O3S2 — CID 164639450

IUPACN-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](C)(O)Cc2ccsc2)cn1
InChIInChI=1S/C12H17N3O3S2/c1-12(16,5-10-3-4-19-8-10)9-14-20(17,18)11-6-13-15(2)7-11/h3-4,6-8,14,16H,5,9H2,1-2H3/t12-/m0/s1
InChIKeyIEQACPIHJJWGIQ-LBPRGKRZSA-N
MW315.42 g/mol
LogP0.75
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide

N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 164639450) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide
PubChem CID164639450
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](C)(O)Cc2ccsc2)cn1
InChIInChI=1S/C12H17N3O3S2/c1-12(16,5-10-3-4-19-8-10)9-14-20(17,18)11-6-13-15(2)7-11/h3-4,6-8,14,16H,5,9H2,1-2H3/t12-/m0/s1
InChIKeyIEQACPIHJJWGIQ-LBPRGKRZSA-N
XLogP0.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(2-(thiophen-3-yl)ethyl)-1H-pyrazole-4-sulfonamide
CID 71806710
N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-4-sulfonamide
CID 75387197
N-[2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide
CID 76147636
N,1-dimethyl-N-[(2S)-1-thiophen-3-ylpropan-2-yl]pyrazole-4-sulfonamide
CID 97589683
N-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-4-sulfonamide
CID 99873682
N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-4-sulfonamide
CID 99873984
2-[4-(2-Thiophen-3-ylethylsulfamoyl)pyrazol-1-yl]acetic acid
CID 61473076
3-[4-(2-Thiophen-3-ylethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 61473113
2-[4-(1-Thiophen-3-ylpropan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 61473239
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(2-hydroxyethyl)pyrazole-4-sulfonamide
CID 65734715
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(3-hydroxypropyl)pyrazole-4-sulfonamide
CID 65734905
1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(thiophen-3-yl)piperidine
CID 71807083

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide (CID 164639450) is N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@@](C)(O)Cc2ccsc2)cn1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is IEQACPIHJJWGIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-12(16,5-10-3-4-19-8-10)9-14-20(17,18)11-6-13-15(2)7-11/h3-4,6-8,14,16H,5,9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide?
N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 315.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-3-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 164639450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).